dodine_CONF196_octanol

Title:	dodine_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401841
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF196_octanol
N	-2.879247	3.825240	0.803652
N	-0.516072	3.592446	0.875097
N	-1.600220	5.138036	2.189374
C	-0.728299	-1.568395	-0.577304
C	0.487211	-2.212204	0.078515
C	-1.963373	-1.577379	0.316123
C	1.720185	-2.222601	-0.816436
C	-3.231115	-1.062092	-0.362442
C	2.930712	-2.883402	-0.169253
C	-3.173810	0.384217	-0.849218
C	4.159328	-2.904803	-1.069685
C	-2.948597	1.403476	0.259842
C	5.368947	-3.570280	-0.425739
C	-2.995213	2.844656	-0.246642
C	6.587468	-3.594290	-1.336129
C	-1.721142	4.141661	1.243492
H	-0.955523	-2.093407	-1.512215
H	-0.477346	-0.541133	-0.860990
H	0.240830	-3.240295	0.365911
H	0.719505	-1.684964	1.010456
H	-1.759566	-1.000606	1.223780
H	-2.147378	-2.602525	0.653666
H	1.974675	-1.194500	-1.096491
H	1.482592	-2.741100	-1.751885
H	-3.462720	-1.711384	-1.213104
H	-4.071194	-1.166328	0.331701
H	3.173698	-2.362543	0.763460
H	2.673437	-3.909584	0.115322
H	-2.395247	0.492727	-1.611339
H	-4.116481	0.614066	-1.356581
H	4.419715	-1.879250	-1.354073
H	3.915553	-3.424597	-2.002940
H	-1.985482	1.221545	0.745811
H	-3.711745	1.278427	1.035081
H	5.108908	-4.593815	-0.138323
H	5.618041	-3.048739	0.503693
H	-2.241606	2.964321	-1.041968
H	-3.956593	2.999352	-0.745592
H	7.439635	-4.076053	-0.854149
H	6.382552	-4.139583	-2.259744
H	6.896520	-2.584546	-1.613966
H	0.295366	4.181255	0.981712
H	-0.500330	3.069111	0.014803
H	-0.856524	5.021477	2.861000
H	-2.475000	5.377989	2.627997

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.441565
N1	C16	1.278589
N2	H43	1.007091
N2	H42	1.008213
N2	C16	1.374607
N3	H44	1.008837
N3	H45	1.007575
N3	C16	1.379158
C4	C6	1.524369
C4	H17	1.096051
C4	H18	1.094862
C4	C5	1.523828
C5	H20	1.095653
C5	C7	1.523572
C5	H19	1.095569
C6	H22	1.094860
C6	H21	1.094553
C6	C8	1.527462
C7	H24	1.095608
C7	H23	1.095531
C7	C9	1.523443
C8	H26	1.094729
C8	C10	1.527103
C8	H25	1.094919
C9	H28	1.095547
C9	C11	1.523395
C9	H27	1.095577
C10	H29	1.094880
C10	H30	1.094932
C10	C12	1.523031
C11	C13	1.523386
C11	H32	1.095708
C11	H31	1.095645
C12	H33	1.094009
C12	H34	1.095001
C12	C14	1.528299
C13	H36	1.094485
C13	H35	1.094464
C13	C15	1.521243
C14	H38	1.094136
C14	H37	1.102174
C15	H40	1.091971
C15	H39	1.091141
C15	H41	1.091920

Solvation input


CPCM Dielectric	-0.02351223Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23219693	Eh
Nuclear Repulsion	1075.42529095	Eh
Electronic Energy	-1752.65748788	Eh
One Electron Energy	-3048.72687674	Eh
Two Electron Energy	1296.06938886	Eh
Potential Energy	-1351.02042871	Eh
Kinetic Energy	673.78823178	Eh
Virial Ratio	2.00511135
Dispersion correction	-0.015837110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33897	-12.83882	1.50015
y	-19.53238	19.40706	-0.12532
z	-5.82958	5.99359	0.16401
μ [Debye]			3.84901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23219693	Eh
Final Single Point Energy	-677.24803404
CPCM Dielectric	-0.02351223	Eh
Nuclear Repulsion	1075.42529095	Eh
Dispersion correction	-0.015837110	Eh

Report data

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